1-oxo-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylic acid

C12H13NO3S — CID 65171569

IUPAC1-oxo-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylic acid
SMILESO=C(O)C1CS(=O)C2Cc3ccccc3C2N1
InChIInChI=1S/C12H13NO3S/c14-12(15)9-6-17(16)10-5-7-3-1-2-4-8(7)11(10)13-9/h1-4,9-11,13H,5-6H2,(H,14,15)
InChIKeyMXWTUDLOOHCUPQ-UHFFFAOYSA-N
MW251.31 g/mol
LogP0.46
Rot. Bonds1

About 1-oxo-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylic acid

1-oxo-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylic acid (PubChem CID 65171569) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 1-oxo-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylic acid.

Molecular Properties

Compound Name1-oxo-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylic acid
PubChem CID65171569
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name1-oxo-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylic acid
SMILESO=C(O)C1CS(=O)C2Cc3ccccc3C2N1
InChIInChI=1S/C12H13NO3S/c14-12(15)9-6-17(16)10-5-7-3-1-2-4-8(7)11(10)13-9/h1-4,9-11,13H,5-6H2,(H,14,15)
InChIKeyMXWTUDLOOHCUPQ-UHFFFAOYSA-N
XLogP0.46
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylic acid?
The IUPAC name of 1-oxo-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylic acid (CID 65171569) is 1-oxo-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylic acid.
What is the SMILES notation for 1-oxo-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylic acid?
The canonical SMILES for 1-oxo-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylic acid is O=C(O)C1CS(=O)C2Cc3ccccc3C2N1.
What is the InChIKey of 1-oxo-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylic acid?
The InChIKey is MXWTUDLOOHCUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c14-12(15)9-6-17(16)10-5-7-3-1-2-4-8(7)11(10)13-9/h1-4,9-11,13H,5-6H2,(H,14,15).
What are the key properties of 1-oxo-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylic acid?
1-oxo-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylic acid has a molecular weight of 251.31 g/mol, XLogP of 0.46, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2,3,4,4a,9,9a-hexahydroindeno[2,1-b][1,4]thiazine-3-carboxylic acid is sourced from PubChem (CID 65171569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).